4-[(3-aminobenzoyl)amino]-7-hydroxynaphthalene-2-sulfonic acid

C17H14N2O5S — CID 23348088

IUPAC4-[(3-aminobenzoyl)amino]-7-hydroxynaphthalene-2-sulfonic acid
SMILESNc1cccc(C(=O)Nc2cc(S(=O)(=O)O)cc3cc(O)ccc23)c1
InChIInChI=1S/C17H14N2O5S/c18-12-3-1-2-10(6-12)17(21)19-16-9-14(25(22,23)24)8-11-7-13(20)4-5-15(11)16/h1-9,20H,18H2,(H,19,21)(H,22,23,24)
InChIKeyBPLDSZRKDSYYFW-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.63
Rot. Bonds3

About 4-[(3-aminobenzoyl)amino]-7-hydroxynaphthalene-2-sulfonic acid

4-[(3-aminobenzoyl)amino]-7-hydroxynaphthalene-2-sulfonic acid (PubChem CID 23348088) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is 4-[(3-aminobenzoyl)amino]-7-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4-[(3-aminobenzoyl)amino]-7-hydroxynaphthalene-2-sulfonic acid
PubChem CID23348088
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Name4-[(3-aminobenzoyl)amino]-7-hydroxynaphthalene-2-sulfonic acid
SMILESNc1cccc(C(=O)Nc2cc(S(=O)(=O)O)cc3cc(O)ccc23)c1
InChIInChI=1S/C17H14N2O5S/c18-12-3-1-2-10(6-12)17(21)19-16-9-14(25(22,23)24)8-11-7-13(20)4-5-15(11)16/h1-9,20H,18H2,(H,19,21)(H,22,23,24)
InChIKeyBPLDSZRKDSYYFW-UHFFFAOYSA-N
XLogP2.63
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminobenzoyl)amino]-7-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 4-[(3-aminobenzoyl)amino]-7-hydroxynaphthalene-2-sulfonic acid (CID 23348088) is 4-[(3-aminobenzoyl)amino]-7-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 4-[(3-aminobenzoyl)amino]-7-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 4-[(3-aminobenzoyl)amino]-7-hydroxynaphthalene-2-sulfonic acid is Nc1cccc(C(=O)Nc2cc(S(=O)(=O)O)cc3cc(O)ccc23)c1.
What is the InChIKey of 4-[(3-aminobenzoyl)amino]-7-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is BPLDSZRKDSYYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5S/c18-12-3-1-2-10(6-12)17(21)19-16-9-14(25(22,23)24)8-11-7-13(20)4-5-15(11)16/h1-9,20H,18H2,(H,19,21)(H,22,23,24).
What are the key properties of 4-[(3-aminobenzoyl)amino]-7-hydroxynaphthalene-2-sulfonic acid?
4-[(3-aminobenzoyl)amino]-7-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 358.38 g/mol, XLogP of 2.63, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminobenzoyl)amino]-7-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 23348088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).